                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/opc/cancer/5x8l/312k
Process ID:   922098
Command line:
  gmx mdrun -deffnm nvt -v

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        disabled
SIMD instructions:  AVX_512
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.5.0
C compiler flags:   -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 8.5.0
C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG


Running on 1 node with total 52 cores, 104 logical cores
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  Intel(R) Xeon(R) Platinum 8167M CPU @ 2.00GHz
    Family: 6   Model: 85   Stepping: 4
    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
    Number of AVX-512 FMA units: 2
  Hardware topology: Basic
    Sockets, cores, and logical processors:
      Socket  0: [   0  52] [   1  53] [   2  54] [   3  55] [   4  56] [   5  57] [   6  58] [   7  59] [   8  60] [   9  61] [  10  62] [  11  63] [  12  64] [  13  65] [  14  66] [  15  67] [  16  68] [  17  69] [  18  70] [  19  71] [  20  72] [  21  73] [  22  74] [  23  75] [  24  76] [  25  77]
      Socket  1: [  26  78] [  27  79] [  28  80] [  29  81] [  30  82] [  31  83] [  32  84] [  33  85] [  34  86] [  35  87] [  36  88] [  37  89] [  38  90] [  39  91] [  40  92] [  41  93] [  42  94] [  43  95] [  44  96] [  45  97] [  46  98] [  47  99] [  48 100] [  49 101] [  50 102] [  51 103]


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1862215581
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 96
   fourier-ny                     = 96
   fourier-nz                     = 96
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = No
   pcoupltype                     = Isotropic
   nstpcouple                     = -1
   tau-p                          = 1
   compressibility (3x3):
      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   ref-p (3x3):
      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = false
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
grpopts:
   nrdf:     21113.8      329031
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.115


Initializing Domain Decomposition on 104 ranks
Dynamic load balancing: auto
Using update groups, nr 59104, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.415 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.446 nm, LJ-14, atoms 3888 4820
  multi-body bonded interactions: 0.493 nm, CMAP Dih., atoms 7082 7095
Minimum cell size due to bonded interactions: 0.543 nm
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Guess for relative PME load: 0.27
Will use 72 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Optimizing the DD grid for 72 cells with a minimum initial size of 0.678 nm
The maximum allowed number of cells is: X 16 Y 16 Z 14
Domain decomposition grid 4 x 6 x 3, separate PME ranks 32
PME domain decomposition: 4 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 2.76 nm Y 1.84 nm Z 3.19 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.393 nm
            two-body bonded interactions  (-rdd)   1.393 nm
          multi-body bonded interactions  (-rdd)   1.393 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1 Z 1
The minimum size for domain decomposition cells is 1.393 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.50 Y 0.76 Z 0.44
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.393 nm
            two-body bonded interactions  (-rdd)   1.393 nm
          multi-body bonded interactions  (-rdd)   1.393 nm

Using 104 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1057 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1057 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1057 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1281e-04


Using SIMD 4x8 nonbonded short-range kernels

Using a dual 4x8 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.115 nm, rlist 1.115 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.245 nm, rlist 1.245 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule
Removing pbc first time

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 4161

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 172941 Atoms
Atom distribution over 72 domains: av 2401 stddev 75 min 2332 max 2526

Constraining the starting coordinates (step 0)

Constraining the coordinates at t0-dt (step 0)
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest
RMS relative constraint deviation after constraining: 0.00e+00
Initial temperature: 311.524 K

Started mdrun on rank 0 Mon Aug  1 06:04:07 2022

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.51296e+03    5.78327e+03    1.06489e+04    2.66666e+02   -2.82979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95953e+03    1.17430e+05    4.02619e+05   -2.23823e+04   -3.25903e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.10977e+04    4.15143e-03   -2.72892e+06    4.53536e+05   -2.27539e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27539e+06    3.11573e+02   -2.12784e+02   -4.34602e+03    4.33869e-06


DD  step 49 load imb.: force 11.8%  pme mesh/force 1.136

DD  step 499 load imb.: force 17.5%  pme mesh/force 1.000
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26733e+03    1.82705e+04    1.34607e+04    1.10759e+03   -2.72341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41419e+03    1.17321e+05    3.89568e+05   -2.23823e+04   -2.84157e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56667e+04    3.04330e+03   -2.29556e+06    4.48607e+05   -1.84695e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27134e+06    3.08187e+02   -2.12784e+02    2.98340e+02    4.13384e-06


DD  step 999 load imb.: force 14.2%  pme mesh/force 0.896
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34092e+03    1.88044e+04    1.33349e+04    1.20670e+03   -2.81000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.48940e+03    1.17051e+05    3.80920e+05   -2.23823e+04   -2.82281e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57807e+04    2.85532e+03   -2.28522e+06    4.53932e+05   -1.83128e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27126e+06    3.11845e+02   -2.12784e+02    2.37101e+02    4.10488e-06


DD  step 1499 load imb.: force 14.1%  pme mesh/force 0.893
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71581e+03    1.92186e+04    1.31777e+04    1.14271e+03   -2.81882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39951e+03    1.16022e+05    3.80918e+05   -2.23823e+04   -2.82093e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57110e+04    2.79198e+03   -2.28403e+06    4.55270e+05   -1.82876e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27121e+06    3.12764e+02   -2.12784e+02    2.28352e+02    4.20240e-06


DD  step 1999 load imb.: force 15.2%  pme mesh/force 0.902
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56259e+03    1.89157e+04    1.32309e+04    1.15534e+03   -2.75182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36494e+03    1.16827e+05    3.80790e+05   -2.23823e+04   -2.82300e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57670e+04    2.64330e+03   -2.28587e+06    4.53124e+05   -1.83275e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27119e+06    3.11290e+02   -2.12784e+02    3.63194e+02    4.13287e-06


DD  step 2499 load imb.: force 16.4%  pme mesh/force 0.890
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63832e+03    1.89392e+04    1.30511e+04    1.19956e+03   -2.70646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.52789e+03    1.16593e+05    3.77114e+05   -2.23823e+04   -2.81909e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55102e+04    2.67451e+03   -2.28593e+06    4.55364e+05   -1.83056e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27116e+06    3.12829e+02   -2.12784e+02    2.66869e+02    4.23169e-06


DD  step 2999 load imb.: force 15.7%  pme mesh/force 0.900
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48198e+03    1.88735e+04    1.30537e+04    1.22558e+03   -2.71130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47123e+03    1.16800e+05    3.76336e+05   -2.23823e+04   -2.81736e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55209e+04    2.64979e+03   -2.28504e+06    4.54343e+05   -1.83070e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27113e+06    3.12128e+02   -2.12784e+02    2.14701e+02    4.11322e-06


DD  step 3499 load imb.: force 16.5%  pme mesh/force 0.902
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72300e+03    1.87924e+04    1.32687e+04    1.14545e+03   -2.86489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.49104e+03    1.16333e+05    3.79257e+05   -2.23823e+04   -2.82111e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56342e+04    2.69661e+03   -2.28601e+06    4.54302e+05   -1.83171e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27106e+06    3.12099e+02   -2.12784e+02    1.90091e+02    4.16783e-06


DD  step 3999 load imb.: force 16.2%  pme mesh/force 0.906
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57411e+03    1.88964e+04    1.31525e+04    1.08682e+03   -2.80836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.54200e+03    1.16339e+05    3.80820e+05   -2.23823e+04   -2.82288e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55838e+04    2.69585e+03   -2.28638e+06    4.53176e+05   -1.83321e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27098e+06    3.11325e+02   -2.12784e+02    2.01161e+02    4.08520e-06


DD  step 4499 load imb.: force 15.2%  pme mesh/force 0.894
           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58601e+03    1.92983e+04    1.28476e+04    1.17368e+03   -2.83602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.44823e+03    1.16440e+05    3.78146e+05   -2.23823e+04   -2.81824e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56542e+04    2.74061e+03   -2.28412e+06    4.53701e+05   -1.83042e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27098e+06    3.11686e+02   -2.12784e+02    4.85060e+02    4.26363e-06


DD  step 4999 load imb.: force 16.3%  pme mesh/force 0.903

step 5000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 11.6 %.
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75085e+03    1.92211e+04    1.29636e+04    1.13768e+03   -2.80176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.38760e+03    1.16850e+05    3.75774e+05   -2.23823e+04   -2.81560e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56491e+04    2.65404e+03   -2.28340e+06    4.54028e+05   -1.82937e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27096e+06    3.11911e+02   -2.12784e+02    1.44628e+02    4.24922e-06


DD  step 5499  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.940
           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87787e+03    1.88373e+04    1.29298e+04    1.15157e+03   -2.77182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.59652e+03    1.17006e+05    3.75705e+05   -2.23823e+04   -2.81759e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55726e+04    2.58376e+03   -2.28549e+06    4.54377e+05   -1.83111e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27089e+06    3.12151e+02   -2.12784e+02    2.11808e+02    4.11141e-06


DD  step 5999  vol min/aver 0.687  load imb.: force 18.1%  pme mesh/force 1.296
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82883e+03    1.93462e+04    1.30215e+04    1.24903e+03   -2.76918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.40526e+03    1.16574e+05    3.76024e+05   -2.23823e+04   -2.81872e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53401e+04    2.69860e+03   -2.28639e+06    4.55340e+05   -1.83105e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27083e+06    3.12812e+02   -2.12784e+02    2.45818e+02    4.11914e-06


DD  step 6499  vol min/aver 0.640  load imb.: force  2.4%  pme mesh/force 0.947
           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60095e+03    1.91103e+04    1.29996e+04    1.27131e+03   -2.82666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39362e+03    1.17136e+05    3.78302e+05   -2.23823e+04   -2.81932e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57242e+04    2.50571e+03   -2.28449e+06    4.55132e+05   -1.82935e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27083e+06    3.12669e+02   -2.12784e+02    4.96600e+02    4.37259e-06


DD  step 6999  vol min/aver 0.721  load imb.: force  5.0%  pme mesh/force 0.952
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85111e+03    1.87823e+04    1.28592e+04    1.13322e+03   -2.80683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.42357e+03    1.16835e+05    3.77924e+05   -2.23823e+04   -2.82103e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55023e+04    2.70232e+03   -2.28720e+06    4.55038e+05   -1.83217e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27078e+06    3.12605e+02   -2.12784e+02    3.85940e+02    4.25749e-06


DD  step 7499  vol min/aver 0.674  load imb.: force  1.7%  pme mesh/force 0.946
           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82369e+03    1.89867e+04    1.31383e+04    1.23416e+03   -2.87592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36323e+03    1.17269e+05    3.76342e+05   -2.23823e+04   -2.81746e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55387e+04    2.65875e+03   -2.28437e+06    4.57247e+05   -1.82712e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27076e+06    3.14123e+02   -2.12784e+02    3.21627e+02    4.26628e-06


DD  step 7999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.945
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92139e+03    1.85166e+04    1.29805e+04    1.20222e+03   -2.82354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41435e+03    1.16810e+05    3.77435e+05   -2.23823e+04   -2.81846e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55714e+04    2.53365e+03   -2.28528e+06    4.55286e+05   -1.82999e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27072e+06    3.12775e+02   -2.12784e+02    1.80848e+02    4.50774e-06


DD  step 8499  vol min/aver 0.690  load imb.: force  1.8%  pme mesh/force 0.943
           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84331e+03    1.90952e+04    1.29883e+04    1.23008e+03   -2.77302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36478e+03    1.16906e+05    3.78150e+05   -2.23823e+04   -2.81774e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55757e+04    2.50186e+03   -2.28324e+06    4.55482e+05   -1.82776e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27063e+06    3.12910e+02   -2.12784e+02    2.37326e+02    4.42760e-06


DD  step 8999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.947
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48911e+03    1.91717e+04    1.29257e+04    1.23340e+03   -2.77858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.58057e+03    1.17022e+05    3.75878e+05   -2.23823e+04   -2.81812e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55747e+04    2.52409e+03   -2.28588e+06    4.54503e+05   -1.83137e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27063e+06    3.12237e+02   -2.12784e+02    2.59845e+00    4.27263e-06


DD  step 9499  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.945
           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84388e+03    1.90197e+04    1.29241e+04    1.14750e+03   -2.85915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29717e+03    1.16908e+05    3.80090e+05   -2.23823e+04   -2.82258e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55393e+04    2.60584e+03   -2.28644e+06    4.54498e+05   -1.83194e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27059e+06    3.12234e+02   -2.12784e+02    4.43709e+02    4.24284e-06


DD  step 9999  vol min/aver 0.678  load imb.: force  2.1%  pme mesh/force 0.944
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54160e+03    1.89428e+04    1.29663e+04    1.20245e+03   -2.80018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35784e+03    1.16870e+05    3.80040e+05   -2.23823e+04   -2.82383e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57524e+04    2.54256e+03   -2.28780e+06    4.53990e+05   -1.83381e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27055e+06    3.11884e+02   -2.12784e+02    2.86109e+02    4.33098e-06


DD  step 10499  vol min/aver 0.682  load imb.: force  1.4%  pme mesh/force 0.946
           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79338e+03    1.89476e+04    1.27529e+04    1.09628e+03   -2.66471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.46293e+03    1.16381e+05    3.79213e+05   -2.23823e+04   -2.82469e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55412e+04    2.59923e+03   -2.28995e+06    4.54600e+05   -1.83535e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27051e+06    3.12304e+02   -2.12784e+02    3.15807e+02    4.27146e-06


DD  step 10999  vol min/aver 0.675  load imb.: force  2.2%  pme mesh/force 0.938
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84633e+03    1.86776e+04    1.28987e+04    1.21277e+03   -2.73246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.42936e+03    1.16663e+05    3.77627e+05   -2.23823e+04   -2.81824e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55133e+04    2.50993e+03   -2.28497e+06    4.54767e+05   -1.83021e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27051e+06    3.12419e+02   -2.12784e+02    4.70346e+02    4.34948e-06


DD  step 11499  vol min/aver 0.687  load imb.: force  1.7%  pme mesh/force 0.945
           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58729e+03    1.85221e+04    1.30216e+04    1.15051e+03   -2.83464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36295e+03    1.17394e+05    3.78371e+05   -2.23823e+04   -2.82356e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55707e+04    2.56081e+03   -2.28923e+06    4.53036e+05   -1.83620e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27044e+06    3.11229e+02   -2.12784e+02    1.86714e+02    4.24002e-06


DD  step 11999  vol min/aver 0.708  load imb.: force  4.3%  pme mesh/force 0.951
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62573e+03    1.89014e+04    1.30350e+04    1.10790e+03   -2.75304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43083e+03    1.16850e+05    3.77874e+05   -2.23823e+04   -2.82107e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55873e+04    2.62780e+03   -2.28716e+06    4.53915e+05   -1.83325e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27038e+06    3.11833e+02   -2.12784e+02    2.46476e+02    4.27180e-06


DD  step 12499  vol min/aver 0.682  load imb.: force  2.0%  pme mesh/force 0.942
           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85794e+03    1.87857e+04    1.30148e+04    1.19502e+03   -2.71489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.33325e+03    1.16856e+05    3.80482e+05   -2.23823e+04   -2.82283e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55887e+04    2.61527e+03   -2.28620e+06    4.53909e+05   -1.83229e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27031e+06    3.11829e+02   -2.12784e+02    6.59581e+01    4.27832e-06


DD  step 12999  vol min/aver 0.681  load imb.: force  2.0%  pme mesh/force 0.954
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53323e+03    1.92463e+04    1.28718e+04    1.06345e+03   -2.73339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32812e+03    1.17033e+05    3.79504e+05   -2.23823e+04   -2.82345e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56990e+04    2.65830e+03   -2.28763e+06    4.53732e+05   -1.83390e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27030e+06    3.11708e+02   -2.12784e+02    1.94403e+02    4.32438e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 13499  vol min/aver 0.663! load imb.: force  6.4%  pme mesh/force 0.910
           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59190e+03    1.87252e+04    1.29256e+04    1.16064e+03   -2.67032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39918e+03    1.17098e+05    3.78289e+05   -2.23823e+04   -2.82200e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57630e+04    2.56602e+03   -2.28753e+06    4.51928e+05   -1.83561e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27027e+06    3.10468e+02   -2.12784e+02    3.43129e+02    4.25687e-06


DD  step 13999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.950
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67241e+03    1.87287e+04    1.29792e+04    1.15571e+03   -2.81418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27393e+03    1.17023e+05    3.79197e+05   -2.23823e+04   -2.82132e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56349e+04    2.54854e+03   -2.28630e+06    4.53466e+05   -1.83283e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27021e+06    3.11525e+02   -2.12784e+02    1.64934e+02    4.37545e-06


DD  step 14499  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.939
           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70799e+03    1.84803e+04    1.29641e+04    1.11645e+03   -2.75975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41756e+03    1.17151e+05    3.78484e+05   -2.23823e+04   -2.82056e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56442e+04    2.56070e+03   -2.28618e+06    4.53090e+05   -1.83309e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27024e+06    3.11266e+02   -2.12784e+02    2.99466e+02    4.29400e-06


DD  step 14999  vol min/aver 0.679  load imb.: force  2.2%  pme mesh/force 0.948
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56627e+03    1.89655e+04    1.29265e+04    1.09090e+03   -2.89434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.66063e+03    1.17196e+05    3.77622e+05   -2.23823e+04   -2.81936e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55885e+04    2.63128e+03   -2.28539e+06    4.53952e+05   -1.83144e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27017e+06    3.11859e+02   -2.12784e+02    1.76077e+02    4.33866e-06


DD  step 15499  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.940
           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67304e+03    1.88404e+04    1.29344e+04    1.16739e+03   -2.87906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.50154e+03    1.16700e+05    3.78639e+05   -2.23823e+04   -2.82246e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55935e+04    2.70877e+03   -2.28796e+06    4.53652e+05   -1.83431e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27010e+06    3.11652e+02   -2.12784e+02    8.15354e+01    4.18270e-06


DD  step 15999  vol min/aver 0.714  load imb.: force  4.7%  pme mesh/force 0.934
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51236e+03    1.85879e+04    1.29508e+04    1.10092e+03   -2.76071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35505e+03    1.17401e+05    3.77482e+05   -2.23823e+04   -2.82095e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53076e+04    2.60742e+03   -2.28779e+06    4.54016e+05   -1.83378e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27011e+06    3.11903e+02   -2.12784e+02    3.94795e+02    4.39793e-06


DD  step 16499  vol min/aver 0.689  load imb.: force  2.3%  pme mesh/force 0.941
           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77202e+03    1.86677e+04    1.30294e+04    1.12724e+03   -2.75374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.48814e+03    1.16368e+05    3.78045e+05   -2.23823e+04   -2.82169e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56830e+04    2.52112e+03   -2.28813e+06    4.53375e+05   -1.83475e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27002e+06    3.11462e+02   -2.12784e+02    2.80613e+02    4.33302e-06


DD  step 16999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.942
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75720e+03    1.91185e+04    1.30432e+04    1.13070e+03   -2.89588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.46724e+03    1.16521e+05    3.79825e+05   -2.23823e+04   -2.82305e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.52485e+04    2.71254e+03   -2.28750e+06    4.54546e+05   -1.83295e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.27002e+06    3.12267e+02   -2.12784e+02    1.66683e+02    4.15349e-06


DD  step 17499  vol min/aver 0.698  load imb.: force  1.9%  pme mesh/force 0.948
           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71674e+03    1.92352e+04    1.30815e+04    1.13120e+03   -2.85292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45533e+03    1.16758e+05    3.79095e+05   -2.23823e+04   -2.81968e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54956e+04    2.57121e+03   -2.28437e+06    4.54156e+05   -1.83022e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26997e+06    3.11999e+02   -2.12784e+02    4.17181e+02    4.20929e-06


DD  step 17999  vol min/aver 0.686  load imb.: force  1.9%  pme mesh/force 0.945
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52896e+03    1.92372e+04    1.29163e+04    1.11616e+03   -2.80729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43800e+03    1.16498e+05    3.79284e+05   -2.23823e+04   -2.82006e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.58060e+04    2.56244e+03   -2.28487e+06    4.56359e+05   -1.82851e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26995e+06    3.13513e+02   -2.12784e+02    2.80153e+02    4.39578e-06


DD  step 18499  vol min/aver 0.679  load imb.: force  1.7%  pme mesh/force 0.947
           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78984e+03    1.90198e+04    1.28958e+04    1.19642e+03   -2.77081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.40335e+03    1.16461e+05    3.76352e+05   -2.23823e+04   -2.81764e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55363e+04    2.60349e+03   -2.28553e+06    4.55603e+05   -1.82993e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26990e+06    3.12993e+02   -2.12784e+02    2.67282e+01    4.14153e-06


DD  step 18999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.945
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93175e+03    1.89590e+04    1.29668e+04    1.07616e+03   -2.79564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32253e+03    1.16996e+05    3.78946e+05   -2.23823e+04   -2.82067e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55367e+04    2.59714e+03   -2.28551e+06    4.55054e+05   -1.83046e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26984e+06    3.12615e+02   -2.12784e+02    4.60935e+02    4.44187e-06


DD  step 19499  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.936
           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84152e+03    1.90905e+04    1.31503e+04    1.24984e+03   -2.90115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43325e+03    1.16751e+05    3.78392e+05   -2.23823e+04   -2.81807e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56155e+04    2.71168e+03   -2.28312e+06    4.55020e+05   -1.82810e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26981e+06    3.12593e+02   -2.12784e+02    3.05144e+01    4.22304e-06


DD  step 19999  vol min/aver 0.684  load imb.: force  1.8%  pme mesh/force 0.949
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83211e+03    1.92586e+04    1.30344e+04    1.12256e+03   -2.75119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.42574e+03    1.16943e+05    3.77845e+05   -2.23823e+04   -2.81893e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55858e+04    2.58019e+03   -2.28443e+06    4.54829e+05   -1.82961e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26981e+06    3.12461e+02   -2.12784e+02    2.55553e+02    4.18608e-06


DD  step 20499  vol min/aver 0.619  load imb.: force  8.7%  pme mesh/force 0.977
           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67601e+03    1.89434e+04    1.29019e+04    1.09111e+03   -2.81969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29350e+03    1.16519e+05    3.79694e+05   -2.23823e+04   -2.82141e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56138e+04    2.75877e+03   -2.28612e+06    4.53874e+05   -1.83224e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26978e+06    3.11805e+02   -2.12784e+02    2.76644e+02    4.43433e-06


DD  step 20999  vol min/aver 0.654  load imb.: force  6.3%  pme mesh/force 0.937
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77727e+03    1.90192e+04    1.30835e+04    1.19650e+03   -2.80224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.48183e+03    1.16482e+05    3.78354e+05   -2.23823e+04   -2.81998e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56152e+04    2.65258e+03   -2.28551e+06    4.54770e+05   -1.83074e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26972e+06    3.12421e+02   -2.12784e+02    3.07660e+02    4.32067e-06


DD  step 21499  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.949
           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82085e+03    1.91880e+04    1.29467e+04    1.14106e+03   -2.80584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47944e+03    1.16607e+05    3.77822e+05   -2.23823e+04   -2.82155e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55147e+04    2.69569e+03   -2.28752e+06    4.54452e+05   -1.83307e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26968e+06    3.12202e+02   -2.12784e+02    4.50257e+02    4.36987e-06


DD  step 21999  vol min/aver 0.686  load imb.: force  1.9%  pme mesh/force 0.946
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84543e+03    1.90959e+04    1.30076e+04    1.15706e+03   -2.87807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31741e+03    1.16551e+05    3.79056e+05   -2.23823e+04   -2.82164e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55989e+04    2.73700e+03   -2.28654e+06    4.55089e+05   -1.83145e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26965e+06    3.12640e+02   -2.12784e+02    1.01674e+02    4.29814e-06


DD  step 22499  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.940
           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00474e+03    1.91341e+04    1.30209e+04    1.18055e+03   -2.82781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.26827e+03    1.16753e+05    3.76296e+05   -2.23823e+04   -2.81766e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55522e+04    2.60590e+03   -2.28505e+06    4.54990e+05   -1.83006e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26963e+06    3.12572e+02   -2.12784e+02   -7.54480e+01    4.34301e-06


DD  step 22999  vol min/aver 0.700  load imb.: force  1.8%  pme mesh/force 0.949
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66005e+03    1.90989e+04    1.31694e+04    1.18149e+03   -2.82240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35011e+03    1.16673e+05    3.79522e+05   -2.23823e+04   -2.82234e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55942e+04    2.56767e+03   -2.28673e+06    4.52975e+05   -1.83376e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26956e+06    3.11188e+02   -2.12784e+02    1.34567e+02    4.27979e-06


DD  step 23499  vol min/aver 0.716  load imb.: force  7.7%  pme mesh/force 0.954
           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56478e+03    1.89374e+04    1.29419e+04    1.19642e+03   -2.81203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39693e+03    1.16921e+05    3.78973e+05   -2.23823e+04   -2.82488e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53940e+04    2.62011e+03   -2.29012e+06    4.54260e+05   -1.83586e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26954e+06    3.12071e+02   -2.12784e+02    2.72947e+02    4.17401e-06


DD  step 23999  vol min/aver 0.705  load imb.: force  3.9%  pme mesh/force 0.945
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46737e+03    1.85628e+04    1.29267e+04    1.20228e+03   -2.86133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.60373e+03    1.16688e+05    3.82183e+05   -2.23823e+04   -2.82837e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54709e+04    2.61802e+03   -2.29089e+06    4.52315e+05   -1.83857e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26949e+06    3.10734e+02   -2.12784e+02    4.20181e+02    4.25455e-06


DD  step 24499  vol min/aver 0.695  load imb.: force  2.0%  pme mesh/force 0.942
           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70501e+03    1.88918e+04    1.30451e+04    1.15002e+03   -2.83742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45782e+03    1.16601e+05    3.78489e+05   -2.23823e+04   -2.81910e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54859e+04    2.63637e+03   -2.28486e+06    4.53542e+05   -1.83132e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26946e+06    3.11577e+02   -2.12784e+02    5.60322e+02    4.18601e-06


DD  step 24999  vol min/aver 0.681  load imb.: force  1.6%  pme mesh/force 0.942
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71510e+03    1.92944e+04    1.29520e+04    1.09712e+03   -2.77322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.29846e+03    1.16526e+05    3.75719e+05   -2.23823e+04   -2.81793e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55133e+04    2.63601e+03   -2.28633e+06    4.54919e+05   -1.83142e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26943e+06    3.12523e+02   -2.12784e+02   -6.17474e+01    4.30097e-06


DD  step 25499  vol min/aver 0.698  load imb.: force  1.9%  pme mesh/force 0.948
           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71248e+03    1.91632e+04    1.29959e+04    1.15521e+03   -2.73538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47116e+03    1.16682e+05    3.77020e+05   -2.23823e+04   -2.81967e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54819e+04    2.57186e+03   -2.28653e+06    4.52918e+05   -1.83362e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26934e+06    3.11148e+02   -2.12784e+02    3.05139e+02    4.34511e-06


DD  step 25999  vol min/aver 0.688  load imb.: force  1.7%  pme mesh/force 0.944
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68036e+03    1.89341e+04    1.30346e+04    1.21024e+03   -2.72346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45577e+03    1.16817e+05    3.77882e+05   -2.23823e+04   -2.81858e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55326e+04    2.63749e+03   -2.28450e+06    4.53156e+05   -1.83135e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26932e+06    3.11311e+02   -2.12784e+02   -1.40765e+02    4.17883e-06


DD  step 26499  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.939
           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35398e+03    1.88650e+04    1.29741e+04    1.14470e+03   -2.85670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47636e+03    1.16708e+05    3.78195e+05   -2.23823e+04   -2.82127e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55839e+04    2.74103e+03   -2.28747e+06    4.53537e+05   -1.83393e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26935e+06    3.11573e+02   -2.12784e+02    2.60445e+02    4.21037e-06


DD  step 26999  vol min/aver 0.697  load imb.: force 19.3%  pme mesh/force 1.165

step 27000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 72 domains: av 2401 stddev 82 min 2295 max 2563
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57874e+03    1.91751e+04    1.32201e+04    1.20709e+03   -2.85978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.40049e+03    1.16976e+05    3.76850e+05   -2.23823e+04   -2.81739e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54614e+04    2.56172e+03   -2.28420e+06    4.53304e+05   -1.83090e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26928e+06    3.11413e+02   -2.12784e+02    4.54275e+02    4.34571e-06


DD  step 27499 load imb.: force 15.5%  pme mesh/force 0.962
           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75830e+03    1.87813e+04    1.27811e+04    1.18217e+03   -2.76227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.40484e+03    1.16951e+05    3.76703e+05   -2.23823e+04   -2.82016e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55598e+04    2.63800e+03   -2.28754e+06    4.53058e+05   -1.83448e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26922e+06    3.11244e+02   -2.12784e+02    1.83234e+02    4.35994e-06


DD  step 27999 load imb.: force 24.0%  pme mesh/force 0.936
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63537e+03    1.88154e+04    1.28460e+04    1.10411e+03   -2.80289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35300e+03    1.17049e+05    3.80113e+05   -2.23823e+04   -2.82515e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54468e+04    2.56136e+03   -2.28941e+06    4.53574e+05   -1.83583e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26919e+06    3.11599e+02   -2.12784e+02    1.61202e+02    4.27979e-06


DD  step 28499 load imb.: force 16.5%  pme mesh/force 0.905
           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69585e+03    1.87248e+04    1.30543e+04    1.15403e+03   -2.74399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.42203e+03    1.17034e+05    3.79049e+05   -2.23823e+04   -2.82457e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57212e+04    2.67248e+03   -2.28917e+06    4.53151e+05   -1.83601e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26913e+06    3.11308e+02   -2.12784e+02    4.24839e+02    4.19085e-06


DD  step 28999 load imb.: force 16.8%  pme mesh/force 0.912
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81256e+03    1.87373e+04    1.30653e+04    1.23819e+03   -2.89409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.54586e+03    1.16775e+05    3.77687e+05   -2.23823e+04   -2.81701e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56735e+04    2.67899e+03   -2.28307e+06    4.53500e+05   -1.82957e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26913e+06    3.11548e+02   -2.12784e+02    1.22471e+02    4.20155e-06


DD  step 29499 load imb.: force 17.2%  pme mesh/force 0.902
           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84218e+03    1.89204e+04    1.29511e+04    1.12710e+03   -2.81378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.53431e+03    1.16738e+05    3.75841e+05   -2.23823e+04   -2.82012e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54770e+04    2.54938e+03   -2.28834e+06    4.56903e+05   -1.83143e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26913e+06    3.13886e+02   -2.12784e+02    1.32254e+02    4.46080e-06


DD  step 29999 load imb.: force 16.6%  pme mesh/force 0.900
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62737e+03    1.88260e+04    1.28040e+04    1.15313e+03   -2.79619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47148e+03    1.16547e+05    3.76331e+05   -2.23823e+04   -2.81906e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57057e+04    2.54092e+03   -2.28723e+06    4.53700e+05   -1.83353e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26909e+06    3.11685e+02   -2.12784e+02    1.15811e+02    4.40376e-06


DD  step 30499 load imb.: force 15.6%  pme mesh/force 0.895
           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74233e+03    1.91731e+04    1.29995e+04    1.21731e+03   -2.79846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.28946e+03    1.16343e+05    3.78834e+05   -2.23823e+04   -2.82003e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55128e+04    2.60961e+03   -2.28549e+06    4.54192e+05   -1.83130e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26900e+06    3.12023e+02   -2.12784e+02    4.93985e+02    4.38094e-06


DD  step 30999 load imb.: force 15.9%  pme mesh/force 0.898
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88763e+03    1.88276e+04    1.29540e+04    1.23331e+03   -2.84375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39826e+03    1.17038e+05    3.76755e+05   -2.23823e+04   -2.81732e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55694e+04    2.71647e+03   -2.28417e+06    4.53474e+05   -1.83069e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26895e+06    3.11530e+02   -2.12784e+02    2.63033e+02    4.28339e-06


DD  step 31499 load imb.: force 16.5%  pme mesh/force 0.907
           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79923e+03    1.88785e+04    1.27412e+04    1.10422e+03   -2.81144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45784e+03    1.16922e+05    3.75825e+05   -2.23823e+04   -2.81879e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55309e+04    2.68146e+03   -2.28704e+06    4.51862e+05   -1.83518e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26890e+06    3.10423e+02   -2.12784e+02    1.73477e+02    4.25180e-06


DD  step 31999 load imb.: force 16.5%  pme mesh/force 0.894
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66434e+03    1.89646e+04    1.30571e+04    1.22078e+03   -2.86206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41259e+03    1.16572e+05    3.77172e+05   -2.23823e+04   -2.81990e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54406e+04    2.72077e+03   -2.28692e+06    4.55266e+05   -1.83165e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26891e+06    3.12762e+02   -2.12784e+02    1.50284e+02    4.39746e-06


DD  step 32499 load imb.: force 16.4%  pme mesh/force 0.896
           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70049e+03    1.87236e+04    1.28813e+04    1.17787e+03   -2.88519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.49315e+03    1.17196e+05    3.76570e+05   -2.23823e+04   -2.81690e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55976e+04    2.56324e+03   -2.28426e+06    4.54692e+05   -1.82957e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26886e+06    3.12367e+02   -2.12784e+02    2.25353e+02    4.32729e-06


DD  step 32999 load imb.: force 18.4%  pme mesh/force 0.904
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90640e+03    1.89340e+04    1.29965e+04    1.19364e+03   -2.76481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36939e+03    1.16361e+05    3.78104e+05   -2.23823e+04   -2.82184e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55243e+04    2.61318e+03   -2.28799e+06    4.53779e+05   -1.83421e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26883e+06    3.11740e+02   -2.12784e+02   -8.02901e+01    4.21559e-06


DD  step 33499 load imb.: force 16.2%  pme mesh/force 0.908
           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87616e+03    1.91409e+04    1.29965e+04    1.10815e+03   -2.80065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.46301e+03    1.16321e+05    3.77766e+05   -2.23823e+04   -2.82129e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55112e+04    2.58134e+03   -2.28771e+06    4.53358e+05   -1.83435e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26876e+06    3.11451e+02   -2.12784e+02    9.07815e+01    4.31414e-06


DD  step 33999 load imb.: force 15.9%  pme mesh/force 1.082
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69704e+03    1.87662e+04    1.30057e+04    1.11391e+03   -2.80881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41276e+03    1.17185e+05    3.76070e+05   -2.23823e+04   -2.81817e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.58216e+04    2.64071e+03   -2.28564e+06    4.53315e+05   -1.83233e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26870e+06    3.11421e+02   -2.12784e+02    2.67706e+02    4.13554e-06


DD  step 34499 load imb.: force 16.4%  pme mesh/force 0.895
           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55951e+03    1.87396e+04    1.30031e+04    1.16489e+03   -2.84288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.27827e+03    1.16865e+05    3.79443e+05   -2.23823e+04   -2.82479e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57715e+04    2.49075e+03   -2.28970e+06    4.53605e+05   -1.83610e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26874e+06    3.11620e+02   -2.12784e+02    3.24904e+02    4.23687e-06


DD  step 34999 load imb.: force 15.8%  pme mesh/force 0.908

step 35000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 5.5 %.
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94650e+03    1.87985e+04    1.29960e+04    1.18916e+03   -2.81249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.37903e+03    1.17056e+05    3.76377e+05   -2.23823e+04   -2.81747e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55636e+04    2.72576e+03   -2.28463e+06    4.55102e+05   -1.82953e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26868e+06    3.12648e+02   -2.12784e+02    4.31603e+02    4.43145e-06


DD  step 35499  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.939
           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66050e+03    1.88155e+04    1.27891e+04    1.20911e+03   -2.74581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45345e+03    1.17045e+05    3.79069e+05   -2.23823e+04   -2.82261e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54639e+04    2.71807e+03   -2.28751e+06    4.53604e+05   -1.83391e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26863e+06    3.11620e+02   -2.12784e+02    4.20374e+02    4.29636e-06


DD  step 35999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.942
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49785e+03    1.91835e+04    1.29325e+04    1.24861e+03   -2.83287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.35993e+03    1.16716e+05    3.76706e+05   -2.23823e+04   -2.81802e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54772e+04    2.68854e+03   -2.28543e+06    4.53583e+05   -1.83185e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26859e+06    3.11605e+02   -2.12784e+02    8.58879e+01    4.19163e-06


DD  step 36499  vol min/aver 0.683  load imb.: force  1.7%  pme mesh/force 0.946
           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86353e+03    1.91643e+04    1.30233e+04    1.18471e+03   -2.78068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.46010e+03    1.16712e+05    3.79139e+05   -2.23823e+04   -2.82074e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.58565e+04    2.65482e+03   -2.28484e+06    4.55084e+05   -1.82976e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26857e+06    3.12637e+02   -2.12784e+02    2.59261e+02    4.16651e-06


DD  step 36999  vol min/aver 0.707  load imb.: force  2.3%  pme mesh/force 0.951
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71447e+03    1.87062e+04    1.29570e+04    1.16650e+03   -2.80221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.32590e+03    1.17440e+05    3.79429e+05   -2.23823e+04   -2.82437e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55248e+04    2.68508e+03   -2.28861e+06    4.52560e+05   -1.83605e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26854e+06    3.10902e+02   -2.12784e+02    4.83268e+02    4.15208e-06


DD  step 37499  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.945
           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45986e+03    1.85776e+04    1.28219e+04    1.11366e+03   -2.83905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45472e+03    1.17040e+05    3.80501e+05   -2.23823e+04   -2.82479e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55082e+04    2.66283e+03   -2.28887e+06    4.51773e+05   -1.83710e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26851e+06    3.10361e+02   -2.12784e+02    8.09215e+01    4.26478e-06


DD  step 37999  vol min/aver 0.695  load imb.: force  1.7%  pme mesh/force 0.941
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67687e+03    1.93022e+04    1.29815e+04    1.14834e+03   -2.76998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43031e+03    1.16808e+05    3.78626e+05   -2.23823e+04   -2.82059e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53210e+04    2.73275e+03   -2.28571e+06    4.54408e+05   -1.83130e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26845e+06    3.12172e+02   -2.12784e+02    1.76274e+02    4.19583e-06


DD  step 38499  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 1.051
           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03785e+03    1.91429e+04    1.28749e+04    1.13336e+03   -2.80571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.30860e+03    1.16965e+05    3.76365e+05   -2.23823e+04   -2.81780e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55585e+04    2.70969e+03   -2.28489e+06    4.56416e+05   -1.82848e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26843e+06    3.13551e+02   -2.12784e+02   -8.70336e+01    4.27643e-06


DD  step 38999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.943
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81830e+03    1.91281e+04    1.30248e+04    1.21394e+03   -2.84462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36867e+03    1.16736e+05    3.78119e+05   -2.23823e+04   -2.81900e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56347e+04    2.58892e+03   -2.28459e+06    4.54618e+05   -1.82997e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26837e+06    3.12316e+02   -2.12784e+02    3.72839e+02    4.20012e-06


DD  step 39499  vol min/aver 0.693  load imb.: force  1.8%  pme mesh/force 0.947
           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75310e+03    1.90738e+04    1.29060e+04    1.15226e+03   -2.78877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43693e+03    1.16973e+05    3.76827e+05   -2.23823e+04   -2.82080e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55370e+04    2.71989e+03   -2.28759e+06    4.53636e+05   -1.83396e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26830e+06    3.11642e+02   -2.12784e+02   -6.70668e+01    4.32114e-06


DD  step 39999  vol min/aver 0.692  load imb.: force  1.3%  pme mesh/force 0.946
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94199e+03    1.88630e+04    1.29440e+04    1.09491e+03   -2.84148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.52859e+03    1.16616e+05    3.75855e+05   -2.23823e+04   -2.81835e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53362e+04    2.78088e+03   -2.28662e+06    4.55348e+05   -1.83127e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26831e+06    3.12818e+02   -2.12784e+02    1.54524e+02    4.18098e-06


DD  step 40499  vol min/aver 0.679  load imb.: force  2.1%  pme mesh/force 0.945
           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93337e+03    1.89041e+04    1.29915e+04    1.23134e+03   -2.88649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41942e+03    1.16420e+05    3.77405e+05   -2.23823e+04   -2.81970e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54962e+04    2.63437e+03   -2.28653e+06    4.55203e+05   -1.83133e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26830e+06    3.12718e+02   -2.12784e+02    3.64236e+02    4.30842e-06


DD  step 40999  vol min/aver 0.659  load imb.: force 10.1%  pme mesh/force 0.910

step 41000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 72 domains: av 2401 stddev 81 min 2340 max 2562
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91332e+03    1.84938e+04    1.30337e+04    1.16224e+03   -2.77157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.43355e+03    1.16738e+05    3.77310e+05   -2.23823e+04   -2.81770e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56281e+04    2.63054e+03   -2.28451e+06    4.52724e+05   -1.83178e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26823e+06    3.11015e+02   -2.12784e+02    1.59543e+02    4.29944e-06


DD  step 41499 load imb.: force 26.0%  pme mesh/force 0.926
           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75559e+03    1.91363e+04    1.29299e+04    1.17834e+03   -2.80162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45359e+03    1.17041e+05    3.80170e+05   -2.23823e+04   -2.82250e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55357e+04    2.69588e+03   -2.28579e+06    4.54858e+05   -1.83093e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26818e+06    3.12481e+02   -2.12784e+02    7.71617e+01    4.13736e-06


DD  step 41999 load imb.: force 17.2%  pme mesh/force 0.902
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75740e+03    1.91296e+04    1.29167e+04    1.28802e+03   -2.83500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.47211e+03    1.16986e+05    3.76966e+05   -2.23823e+04   -2.81804e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54647e+04    2.71166e+03   -2.28457e+06    4.54305e+05   -1.83026e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26812e+06    3.12101e+02   -2.12784e+02    3.19508e+02    4.19768e-06


DD  step 42499 load imb.: force 17.1%  pme mesh/force 0.894
           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83946e+03    1.90468e+04    1.29689e+04    1.19239e+03   -2.78404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.37637e+03    1.16300e+05    3.78749e+05   -2.23823e+04   -2.82153e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54303e+04    2.75501e+03   -2.28704e+06    4.53793e+05   -1.83325e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26811e+06    3.11749e+02   -2.12784e+02    4.03483e+02    4.23379e-06


DD  step 42999 load imb.: force 16.0%  pme mesh/force 0.894
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71036e+03    1.88948e+04    1.30192e+04    1.15338e+03   -2.85935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.38306e+03    1.16641e+05    3.80278e+05   -2.23823e+04   -2.82366e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56033e+04    2.67304e+03   -2.28755e+06    4.53686e+05   -1.83386e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26810e+06    3.11676e+02   -2.12784e+02    1.29984e+02    4.32959e-06


DD  step 43499 load imb.: force 22.1%  pme mesh/force 0.912
           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76560e+03    1.86432e+04    1.27983e+04    1.18950e+03   -2.81084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.41863e+03    1.16280e+05    3.77415e+05   -2.23823e+04   -2.81954e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53516e+04    2.76028e+03   -2.28711e+06    4.53267e+05   -1.83385e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26808e+06    3.11388e+02   -2.12784e+02    1.51181e+02    4.32026e-06


DD  step 43999 load imb.: force 16.6%  pme mesh/force 0.890
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64317e+03    1.88838e+04    1.28477e+04    1.07587e+03   -2.82222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.49155e+03    1.16742e+05    3.77544e+05   -2.23823e+04   -2.82013e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.57758e+04    2.60819e+03   -2.28672e+06    4.53366e+05   -1.83335e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26800e+06    3.11456e+02   -2.12784e+02    2.41282e+02    4.22016e-06


DD  step 44499 load imb.: force 16.6%  pme mesh/force 0.891
           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69904e+03    1.89895e+04    1.29993e+04    1.13611e+03   -2.87213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.31065e+03    1.16718e+05    3.80925e+05   -2.23823e+04   -2.82434e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55681e+04    2.61615e+03   -2.28763e+06    4.54453e+05   -1.83318e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26798e+06    3.12203e+02   -2.12784e+02    1.97965e+02    4.38553e-06


DD  step 44999 load imb.: force 16.8%  pme mesh/force 0.906

step 45000 Will no longer try dynamic load balancing, as it degraded performance.
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72433e+03    1.89815e+04    1.29428e+04    1.15813e+03   -2.80954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.44820e+03    1.17203e+05    3.76902e+05   -2.23823e+04   -2.81874e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54295e+04    2.60934e+03   -2.28554e+06    4.53472e+05   -1.83206e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26792e+06    3.11529e+02   -2.12784e+02    2.88489e+01    4.27873e-06


DD  step 45499 load imb.: force 16.5%  pme mesh/force 0.903
           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68401e+03    1.87817e+04    1.29868e+04    1.12282e+03   -2.87988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.49206e+03    1.17056e+05    3.79801e+05   -2.23823e+04   -2.82102e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56536e+04    2.65395e+03   -2.28505e+06    4.54181e+05   -1.83087e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26791e+06    3.12016e+02   -2.12784e+02    3.33811e+02    4.08747e-06


DD  step 45999 load imb.: force 16.8%  pme mesh/force 0.908
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57498e+03    1.91173e+04    1.29299e+04    1.27487e+03   -2.90262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.49751e+03    1.16617e+05    3.79285e+05   -2.23823e+04   -2.82451e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.53145e+04    2.70571e+03   -2.28948e+06    4.54963e+05   -1.83452e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26788e+06    3.12553e+02   -2.12784e+02    3.90807e+02    4.31644e-06


DD  step 46499 load imb.: force 17.3%  pme mesh/force 0.900
           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62905e+03    1.86625e+04    1.28860e+04    1.23344e+03   -2.76944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.45573e+03    1.16795e+05    3.78398e+05   -2.23823e+04   -2.82131e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56289e+04    2.75137e+03   -2.28702e+06    4.52903e+05   -1.83412e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26785e+06    3.11138e+02   -2.12784e+02    2.72496e+02    4.25535e-06


DD  step 46999 load imb.: force 16.4%  pme mesh/force 0.930
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.10124e+03    1.91134e+04    1.27797e+04    1.16305e+03   -2.79174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.33066e+03    1.16702e+05    3.82587e+05   -2.23823e+04   -2.82694e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56508e+04    2.61946e+03   -2.28807e+06    4.52864e+05   -1.83520e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26779e+06    3.11111e+02   -2.12784e+02    2.46125e+02    4.23387e-06


DD  step 47499 load imb.: force 15.6%  pme mesh/force 0.976
           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02752e+03    1.92506e+04    1.29968e+04    1.10425e+03   -2.86376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.36475e+03    1.16504e+05    3.77029e+05   -2.23823e+04   -2.82243e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56146e+04    2.71056e+03   -2.28908e+06    4.55459e+05   -1.83362e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26777e+06    3.12894e+02   -2.12784e+02    4.14828e+02    4.20901e-06


DD  step 47999 load imb.: force 17.4%  pme mesh/force 0.912
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95233e+03    1.86492e+04    1.28930e+04    1.14017e+03   -2.85465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.52332e+03    1.16804e+05    3.75470e+05   -2.23823e+04   -2.81865e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54188e+04    2.69510e+03   -2.28734e+06    4.52810e+05   -1.83453e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26770e+06    3.11074e+02   -2.12784e+02   -3.96414e+01    4.31495e-06


DD  step 48499 load imb.: force 17.6%  pme mesh/force 0.903
           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76430e+03    1.93712e+04    1.29011e+04    1.18190e+03   -2.84828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.44894e+03    1.16766e+05    3.75426e+05   -2.23823e+04   -2.81577e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54595e+04    2.63505e+03   -2.28405e+06    4.53605e+05   -1.83044e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26768e+06    3.11620e+02   -2.12784e+02   -2.83128e+01    4.30316e-06


DD  step 48999 load imb.: force 17.5%  pme mesh/force 0.899
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98463e+03    1.86145e+04    1.28514e+04    1.19249e+03   -2.85268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.37215e+03    1.17091e+05    3.76868e+05   -2.23823e+04   -2.81735e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.56142e+04    2.57309e+03   -2.28442e+06    4.55065e+05   -1.82936e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26767e+06    3.12623e+02   -2.12784e+02    2.64263e+02    4.37175e-06


DD  step 49499 load imb.: force 17.1%  pme mesh/force 0.905
           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77494e+03    1.86960e+04    1.30618e+04    1.13012e+03   -2.91507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.50872e+03    1.16851e+05    3.75463e+05   -2.23823e+04   -2.81746e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54601e+04    2.72825e+03   -2.28608e+06    4.55078e+05   -1.83100e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26766e+06    3.12632e+02   -2.12784e+02    1.83768e+02    4.41426e-06


DD  step 49999 load imb.: force 16.6%  pme mesh/force 0.903
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Mon Aug  1 06:07:51 2022


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88965e+03    1.90912e+04    1.29763e+04    1.17703e+03   -2.77161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.39710e+03    1.16565e+05    3.77820e+05   -2.23823e+04   -2.82078e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.54807e+04    2.62450e+03   -2.28691e+06    4.55840e+05   -1.83107e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26758e+06    3.13156e+02   -2.12784e+02    3.32206e+02    4.27539e-06


Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns
  Conserved energy drift: 4.52e-04 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71184e+03    1.89186e+04    1.29811e+04    1.16133e+03   -2.80917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.42811e+03    1.16775e+05    3.78321e+05   -2.23823e+04   -2.82188e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.55434e+04    2.63757e+03   -2.28760e+06    4.53787e+05   -1.83381e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26944e+06    3.11745e+02   -2.12784e+02    2.04994e+02    0.00000e+00

   Total Virial (kJ/mol)
    1.40605e+05   -1.00695e+03   -3.70531e+02
   -1.00861e+03    1.40455e+05    3.68885e+02
   -3.70314e+02    3.69812e+02    1.40343e+05

   Pressure (bar)
    2.02613e+02    1.97626e+01    7.54732e+00
    1.97942e+01    2.05919e+02   -7.00739e+00
    7.54319e+00   -7.02499e+00    2.06449e+02

      T-Protein  T-non-Protein
    3.11849e+02    3.11739e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           89641.340252      806772.062     0.2
 NxN Ewald Elec. + LJ [F]           2970818.731312   196074036.267    50.8
 NxN Ewald Elec. + LJ [V&F]           30067.060656     3217175.490     0.8
 NxN LJ [F]                              91.456864        3018.077     0.0
 NxN LJ [V&F]                             0.933824          40.154     0.0
 NxN Ewald Elec. [F]                2666744.860688   162671436.502    42.1
 NxN Ewald Elec. [V&F]                26990.407216     2267194.206     0.6
 1,4 nonbonded interactions            1111.372227      100023.500     0.0
 Calc Weights                         25941.668823      933900.078     0.2
 Spread Q Bspline                    553422.268224     1106844.536     0.3
 Gather F Bspline                    553422.268224     3320533.609     0.9
 3D-FFT                             1747820.955720    13982567.646     3.6
 Solve PME                             3686.473728      235934.319     0.1
 Reset In Box                           172.768059         518.304     0.0
 CG-CoM                                 173.286882         519.861     0.0
 Bonds                                  218.504370       12891.758     0.0
 Propers                                944.418888      216271.925     0.1
 Impropers                               68.601372       14269.085     0.0
 Pos. Restr.                            213.204264       10660.213     0.0
 Virial                                  88.266681        1588.800     0.0
 Stop-CM                                 86.816382         868.164     0.0
 Calc-Ekin                             1729.755882       46703.409     0.0
 Lincs                                  208.062483       12483.749     0.0
 Lincs-Mat                             1060.263612        4241.054     0.0
 Constraint-V                          8642.145672       77779.311     0.0
 Constraint-Vir                          84.506175        2028.148     0.0
 Settle                                2742.064514     1014563.870     0.3
 CMAP                                    27.450549       46665.933     0.0
 Urey-Bradley                           769.165383      140757.265     0.0
-----------------------------------------------------------------------------
 Total                                               386322287.297   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 389876.5


Dynamic load balancing report:
 DLB got disabled because it was unsuitable to use.
 Average load imbalance: 7.7%.
 The balanceable part of the MD step is 78%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 6.1%.
 Average PME mesh/force load: 0.940
 Part of the total run time spent waiting due to PP/PME imbalance: 1.5 %

NOTE: 6.1 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You can consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.

     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 72 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.        72    1       1001       4.169        598.954   1.3
 DD comm. load         72    1        781       0.037          5.276   0.0
 DD comm. bounds       72    1        560       0.137         19.667   0.0
 Send X to PME         72    1      50001       1.283        184.250   0.4
 Neighbor search       72    1       1001      13.243       1902.466   4.1
 Comm. coord.          72    1      49000       9.913       1424.062   3.1
 Force                 72    1      50001     150.154      21571.085  46.2
 Wait + Comm. F        72    1      50001      23.623       3393.676   7.3
 PME mesh *            32    1      50001     160.476      10246.149  22.0
 PME wait for PP *                             64.410       4112.457   8.8
 Wait + Recv. PME F    72    1      50001       2.510        360.584   0.8
 NB X/F buffer ops.    72    1     148001       5.653        812.093   1.7
 Write traj.           72    1        101       0.530         76.210   0.2
 Update                72    1      50001       1.539        221.053   0.5
 Constraints           72    1      50003       3.396        487.906   1.0
 Comm. energies        72    1       5001       7.956       1142.903   2.4
 Rest                                           0.767        110.248   0.2
-----------------------------------------------------------------------------
 Total                                        224.910      46670.626 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1     100002      32.963       2104.668   4.5
 PME spread            32    1      50001      41.884       2674.205   5.7
 PME gather            32    1      50001      29.701       1896.362   4.1
 PME 3D-FFT            32    1     100002      40.210       2567.342   5.5
 PME 3D-FFT Comm.      32    1     200004      13.188        842.055   1.8
 PME solve Elec        32    1      50001       2.410        153.904   0.3
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:    23390.531      224.910    10399.9
                 (ns/day)    (hour/ns)
Performance:       38.416        0.625
Finished mdrun on rank 0 Mon Aug  1 06:07:52 2022

